N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline

C32H38N6O4 — CID 71098522

IUPACN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(-c3ccc4c(N5CCOC[C@@H]5C)nc(N5CCOC[C@@H]5C)nc4n3)ccc2OC)cc1
InChIInChI=1S/C32H38N6O4/c1-21-19-41-15-13-37(21)31-27-10-11-28(34-30(27)35-32(36-31)38-14-16-42-20-22(38)2)23-5-12-29(40-4)24(17-23)18-33-25-6-8-26(39-3)9-7-25/h5-12,17,21-22,33H,13-16,18-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyAJIQTCSWSFSPLH-VXKWHMMOSA-N
MW570.69 g/mol
LogP4.77
Rot. Bonds8

About N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline

N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline (PubChem CID 71098522) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline
PubChem CID71098522
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC NameN-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(-c3ccc4c(N5CCOC[C@@H]5C)nc(N5CCOC[C@@H]5C)nc4n3)ccc2OC)cc1
InChIInChI=1S/C32H38N6O4/c1-21-19-41-15-13-37(21)31-27-10-11-28(34-30(27)35-32(36-31)38-14-16-42-20-22(38)2)23-5-12-29(40-4)24(17-23)18-33-25-6-8-26(39-3)9-7-25/h5-12,17,21-22,33H,13-16,18-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyAJIQTCSWSFSPLH-VXKWHMMOSA-N
XLogP4.77
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline (CID 71098522) is N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline is COc1ccc(NCc2cc(-c3ccc4c(N5CCOC[C@@H]5C)nc(N5CCOC[C@@H]5C)nc4n3)ccc2OC)cc1.
What is the InChIKey of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline?
The InChIKey is AJIQTCSWSFSPLH-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-21-19-41-15-13-37(21)31-27-10-11-28(34-30(27)35-32(36-31)38-14-16-42-20-22(38)2)23-5-12-29(40-4)24(17-23)18-33-25-6-8-26(39-3)9-7-25/h5-12,17,21-22,33H,13-16,18-20H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline?
N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline has a molecular weight of 570.69 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-4-methoxyaniline is sourced from PubChem (CID 71098522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).