4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride

C62H73ClN16O6 — CID 162004189

IUPAC4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21
InChIInChI=1S/C31H36N8O3.C28H34N8O2.C3H3ClO/c1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40;1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19;1-2-3(4)5/h4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37);5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34);2H,1H2
InChIKeyYSPKRRLXFVGHPP-UHFFFAOYSA-N
MW1173.82 g/mol
LogP10.93
Rot. Bonds19

About 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride

4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride (PubChem CID 162004189) has the molecular formula C62H73ClN16O6 and a molecular weight of 1173.82 g/mol. Its IUPAC name is 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
PubChem CID162004189
Molecular FormulaC62H73ClN16O6
Molecular Weight1173.82 g/mol
Exact Mass1172.56
IUPAC Name4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21
InChIInChI=1S/C31H36N8O3.C28H34N8O2.C3H3ClO/c1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40;1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19;1-2-3(4)5/h4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37);5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34);2H,1H2
InChIKeyYSPKRRLXFVGHPP-UHFFFAOYSA-N
XLogP10.93
TPSA288.59 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.82
LogP ≤ 510.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?
The IUPAC name of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride (CID 162004189) is 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride.
What is the SMILES notation for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?
The canonical SMILES for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCCC3CCO)nc21.
What is the InChIKey of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?
The InChIKey is YSPKRRLXFVGHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3.C28H34N8O2.C3H3ClO/c1-4-26(41)33-22-13-11-21(12-14-22)30(42)35-24-9-7-8-23(18-24)34-28-27-29(39(19-32-27)20(2)3)37-31(36-28)38-16-6-5-10-25(38)15-17-40;1-18(2)36-17-30-24-25(33-28(34-26(24)36)35-14-4-3-8-23(35)13-15-37)31-21-6-5-7-22(16-21)32-27(38)19-9-11-20(29)12-10-19;1-2-3(4)5/h4,7-9,11-14,18-20,25,40H,1,5-6,10,15-17H2,2-3H3,(H,33,41)(H,35,42)(H,34,36,37);5-7,9-12,16-18,23,37H,3-4,8,13-15,29H2,1-2H3,(H,32,38)(H,31,33,34);2H,1H2.
What are the key properties of 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride?
4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride has a molecular weight of 1173.82 g/mol, XLogP of 10.93, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;prop-2-enoyl chloride is sourced from PubChem (CID 162004189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).