1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

C28H31Cl2N5O5 — CID 158436797

IUPAC1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

SMILESC=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC[C@H]3CCCO3)c2n1

InChIInChI=1S/C28H31Cl2N5O5/c1-4-17(36)8-16-13-39-14-20(16)34-28-32-11-15-9-19(23-24(29)21(37-2)10-22(38-3)25(23)30)33-27(26(15)35-28)31-12-18-6-5-7-40-18/h4,9-11,16,18,20H,1,5-8,12-14H2,2-3H3,(H,31,33)(H,32,34,35)/t16-,18+,20+/m0/s1

InChIKeyUIWROGZDLBXAES-ILZDJORESA-N

MW588.49 g/mol

LogP5.18

Rot. Bonds11

About 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (PubChem CID 158436797) has the molecular formula C28H31Cl2N5O5 and a molecular weight of 588.49 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name	1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
PubChem CID	158436797
Molecular Formula	C28H31Cl2N5O5
Molecular Weight	588.49 g/mol
Exact Mass	587.17
IUPAC Name	1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
SMILES	C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC[C@H]3CCCO3)c2n1
InChI	InChI=1S/C28H31Cl2N5O5/c1-4-17(36)8-16-13-39-14-20(16)34-28-32-11-15-9-19(23-24(29)21(37-2)10-22(38-3)25(23)30)33-27(26(15)35-28)31-12-18-6-5-7-40-18/h4,9-11,16,18,20H,1,5-8,12-14H2,2-3H3,(H,31,33)(H,32,34,35)/t16-,18+,20+/m0/s1
InChIKey	UIWROGZDLBXAES-ILZDJORESA-N
XLogP	5.18
TPSA	116.72 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The IUPAC name of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one (CID 158436797) is 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is C=CC(=O)C[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NC[C@H]3CCCO3)c2n1.

What is the InChIKey of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

The InChIKey is UIWROGZDLBXAES-ILZDJORESA-N. The full InChI is InChI=1S/C28H31Cl2N5O5/c1-4-17(36)8-16-13-39-14-20(16)34-28-32-11-15-9-19(23-24(29)21(37-2)10-22(38-3)25(23)30)33-27(26(15)35-28)31-12-18-6-5-7-40-18/h4,9-11,16,18,20H,1,5-8,12-14H2,2-3H3,(H,31,33)(H,32,34,35)/t16-,18+,20+/m0/s1.

What are the key properties of 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one?

1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one has a molecular weight of 588.49 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one is sourced from PubChem (CID 158436797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).