N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C28H34N6O4 — CID 118060549

IUPACN-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1
InChIInChI=1S/C28H34N6O4/c1-5-26(35)30-21-7-6-8-24(17-21)38-27-25(37-4)18-29-28(32-27)31-20-9-11-22(12-10-20)33(2)23-13-14-34(19-23)15-16-36-3/h5-12,17-18,23H,1,13-16,19H2,2-4H3,(H,30,35)(H,29,31,32)/t23-/m0/s1
InChIKeyHBQSLRWAFQHATO-QHCPKHFHSA-N
MW518.62 g/mol
LogP4.30
Rot. Bonds12

About N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 118060549) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID118060549
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC NameN-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1
InChIInChI=1S/C28H34N6O4/c1-5-26(35)30-21-7-6-8-24(17-21)38-27-25(37-4)18-29-28(32-27)31-20-9-11-22(12-10-20)33(2)23-13-14-34(19-23)15-16-36-3/h5-12,17-18,23H,1,13-16,19H2,2-4H3,(H,30,35)(H,29,31,32)/t23-/m0/s1
InChIKeyHBQSLRWAFQHATO-QHCPKHFHSA-N
XLogP4.30
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 118060549) is N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1.
What is the InChIKey of N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is HBQSLRWAFQHATO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-5-26(35)30-21-7-6-8-24(17-21)38-27-25(37-4)18-29-28(32-27)31-20-9-11-22(12-10-20)33(2)23-13-14-34(19-23)15-16-36-3/h5-12,17-18,23H,1,13-16,19H2,2-4H3,(H,30,35)(H,29,31,32)/t23-/m0/s1.
What are the key properties of N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 518.62 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 118060549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).