1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one

C24H32ClN5O4 — CID 69370781

IUPAC1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)CCN2CCOCC2)cc1Cl
InChIInChI=1S/C24H32ClN5O4/c1-33-22-5-4-17(13-20(22)25)14-26-23-19(21(32)6-8-29-9-11-34-12-10-29)15-27-24(28-23)30-7-2-3-18(30)16-31/h4-5,13,15,18,31H,2-3,6-12,14,16H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyYNNKKCCWMQZSKY-SFHVURJKSA-N
MW490.00 g/mol
LogP2.62
Rot. Bonds10

About 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 69370781) has the molecular formula C24H32ClN5O4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one
PubChem CID69370781
Molecular FormulaC24H32ClN5O4
Molecular Weight490.00 g/mol
Exact Mass489.21
IUPAC Name1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)CCN2CCOCC2)cc1Cl
InChIInChI=1S/C24H32ClN5O4/c1-33-22-5-4-17(13-20(22)25)14-26-23-19(21(32)6-8-29-9-11-34-12-10-29)15-27-24(28-23)30-7-2-3-18(30)16-31/h4-5,13,15,18,31H,2-3,6-12,14,16H2,1H3,(H,26,27,28)/t18-/m0/s1
InChIKeyYNNKKCCWMQZSKY-SFHVURJKSA-N
XLogP2.62
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one (CID 69370781) is 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)CCN2CCOCC2)cc1Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one?
The InChIKey is YNNKKCCWMQZSKY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32ClN5O4/c1-33-22-5-4-17(13-20(22)25)14-26-23-19(21(32)6-8-29-9-11-34-12-10-29)15-27-24(28-23)30-7-2-3-18(30)16-31/h4-5,13,15,18,31H,2-3,6-12,14,16H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one?
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 490.00 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 69370781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).