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

C27H32N6O4 — CID 118060546

IUPACN-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1
InChIInChI=1S/C27H32N6O4/c1-4-25(34)30-21-6-5-7-23(16-21)37-26-24(36-3)17-28-27(32-26)31-20-10-8-19(9-11-20)29-22-12-13-33(18-22)14-15-35-2/h4-11,16-17,22,29H,1,12-15,18H2,2-3H3,(H,30,34)(H,28,31,32)/t22-/m0/s1
InChIKeyZYVHBIYUPIUGTR-QFIPXVFZSA-N
MW504.59 g/mol
LogP4.28
Rot. Bonds12

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

N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 118060546) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID118060546
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC NameN-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[C@H]4CCN(CCOC)C4)cc3)ncc2OC)c1
InChIInChI=1S/C27H32N6O4/c1-4-25(34)30-21-6-5-7-23(16-21)37-26-24(36-3)17-28-27(32-26)31-20-10-8-19(9-11-20)29-22-12-13-33(18-22)14-15-35-2/h4-11,16-17,22,29H,1,12-15,18H2,2-3H3,(H,30,34)(H,28,31,32)/t22-/m0/s1
InChIKeyZYVHBIYUPIUGTR-QFIPXVFZSA-N
XLogP4.28
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.28
H-Bond Donors ≤ 53
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]amino]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]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 118060546) is N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]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]amino]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]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N[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]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is ZYVHBIYUPIUGTR-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-4-25(34)30-21-6-5-7-23(16-21)37-26-24(36-3)17-28-27(32-26)31-20-10-8-19(9-11-20)29-22-12-13-33(18-22)14-15-35-2/h4-11,16-17,22,29H,1,12-15,18H2,2-3H3,(H,30,34)(H,28,31,32)/t22-/m0/s1.
What are the key properties of N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-methoxy-2-[4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 504.59 g/mol, XLogP of 4.28, 12 rotatable bonds, 3 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]amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 118060546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).