N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide

C26H27N9O3 — CID 122475434

IUPACN-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1
InChIInChI=1S/C26H27N9O3/c1-2-23(37)30-19-7-8-27-22(15-19)35-17-29-25(38)21-16-28-26(32-24(21)35)31-18-3-5-20(6-4-18)34-11-9-33(10-12-34)13-14-36/h2-8,15-17,36H,1,9-14H2,(H,27,30,37)(H,28,31,32)
InChIKeyIBWXRDZFOSPHFB-UHFFFAOYSA-N
MW513.56 g/mol
LogP1.55
Rot. Bonds8

About N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide

N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 122475434) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID122475434
Molecular FormulaC26H27N9O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC NameN-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccnc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1
InChIInChI=1S/C26H27N9O3/c1-2-23(37)30-19-7-8-27-22(15-19)35-17-29-25(38)21-16-28-26(32-24(21)35)31-18-3-5-20(6-4-18)34-11-9-33(10-12-34)13-14-36/h2-8,15-17,36H,1,9-14H2,(H,27,30,37)(H,28,31,32)
InChIKeyIBWXRDZFOSPHFB-UHFFFAOYSA-N
XLogP1.55
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
N-[3-[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474521
N-[5-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-3-pyridinyl]prop-2-enamide
CID 122474254
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrimido[4,5-d]pyrimidine-7-carboxamide
CID 122474454
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 122475699
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
CID 122474947
N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474759
N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474541
N-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475566
N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475531
N-[3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475609
N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475371

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide (CID 122475434) is N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-n2cnc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1.
What is the InChIKey of N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide?
The InChIKey is IBWXRDZFOSPHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-2-23(37)30-19-7-8-27-22(15-19)35-17-29-25(38)21-16-28-26(32-24(21)35)31-18-3-5-20(6-4-18)34-11-9-33(10-12-34)13-14-36/h2-8,15-17,36H,1,9-14H2,(H,27,30,37)(H,28,31,32).
What are the key properties of N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide?
N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 513.56 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 122475434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).