[(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C23H28ClN5O2 — CID 88872348

IUPAC[(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCc1cc2cc(-c3c(Cl)nc(NCC4CC4)nc3N[C@H]3CC[C@@H](CO)C3)oc2cn1
InChIInChI=1S/C23H28ClN5O2/c1-2-16-8-15-9-18(31-19(15)11-25-16)20-21(24)28-23(26-10-13-3-4-13)29-22(20)27-17-6-5-14(7-17)12-30/h8-9,11,13-14,17,30H,2-7,10,12H2,1H3,(H2,26,27,28,29)/t14-,17+/m1/s1
InChIKeyZHYRCYXTGPUMNE-PBHICJAKSA-N
MW441.96 g/mol
LogP4.90
Rot. Bonds8

About [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88872348) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID88872348
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name[(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCCc1cc2cc(-c3c(Cl)nc(NCC4CC4)nc3N[C@H]3CC[C@@H](CO)C3)oc2cn1
InChIInChI=1S/C23H28ClN5O2/c1-2-16-8-15-9-18(31-19(15)11-25-16)20-21(24)28-23(26-10-13-3-4-13)29-22(20)27-17-6-5-14(7-17)12-30/h8-9,11,13-14,17,30H,2-7,10,12H2,1H3,(H2,26,27,28,29)/t14-,17+/m1/s1
InChIKeyZHYRCYXTGPUMNE-PBHICJAKSA-N
XLogP4.90
TPSA96.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88872348) is [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is CCc1cc2cc(-c3c(Cl)nc(NCC4CC4)nc3N[C@H]3CC[C@@H](CO)C3)oc2cn1.
What is the InChIKey of [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is ZHYRCYXTGPUMNE-PBHICJAKSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-2-16-8-15-9-18(31-19(15)11-25-16)20-21(24)28-23(26-10-13-3-4-13)29-22(20)27-17-6-5-14(7-17)12-30/h8-9,11,13-14,17,30H,2-7,10,12H2,1H3,(H2,26,27,28,29)/t14-,17+/m1/s1.
What are the key properties of [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 441.96 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[6-chloro-2-(cyclopropylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88872348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).