[(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C23H29ClN6O3 — CID 56650539

IUPAC[(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1Cl
InChIInChI=1S/C23H29ClN6O3/c1-32-22-19(24)10-17(11-25-22)29-7-3-20-18(13-29)21(27-14-26-20)28-16-2-6-30(12-16)23(31)15-4-8-33-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyDHRFJXDPLZWGAI-INIZCTEOSA-N
MW472.98 g/mol
LogP2.54
Rot. Bonds5

About [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 56650539) has the molecular formula C23H29ClN6O3 and a molecular weight of 472.98 g/mol. Its IUPAC name is [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID56650539
Molecular FormulaC23H29ClN6O3
Molecular Weight472.98 g/mol
Exact Mass472.20
IUPAC Name[(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1Cl
InChIInChI=1S/C23H29ClN6O3/c1-32-22-19(24)10-17(11-25-22)29-7-3-20-18(13-29)21(27-14-26-20)28-16-2-6-30(12-16)23(31)15-4-8-33-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyDHRFJXDPLZWGAI-INIZCTEOSA-N
XLogP2.54
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 56650539) is [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1Cl.
What is the InChIKey of [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is DHRFJXDPLZWGAI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29ClN6O3/c1-32-22-19(24)10-17(11-25-22)29-7-3-20-18(13-29)21(27-14-26-20)28-16-2-6-30(12-16)23(31)15-4-8-33-9-5-15/h10-11,14-16H,2-9,12-13H2,1H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 472.98 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(5-chloro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 56650539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).