cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol

C16H22ClN3O3 — CID 167460883

IUPACcis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol
SMILESCOC(C)(C)O.O=C[C@@H]1CC[C@H](n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C12H12ClN3O.C4H10O2/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17;1-4(2,5)6-3/h3-4,6-9H,1-2,5H2;5H,1-3H3/t8-,9+;/m1./s1
InChIKeyYWOYGOXMPDYVTP-RJUBDTSPSA-N
MW339.82 g/mol
LogP2.99
Rot. Bonds3

About cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol

cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol (PubChem CID 167460883) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol.

Molecular Properties

Compound Namecis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol
PubChem CID167460883
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Namecis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol
SMILESCOC(C)(C)O.O=C[C@@H]1CC[C@H](n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C12H12ClN3O.C4H10O2/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17;1-4(2,5)6-3/h3-4,6-9H,1-2,5H2;5H,1-3H3/t8-,9+;/m1./s1
InChIKeyYWOYGOXMPDYVTP-RJUBDTSPSA-N
XLogP2.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol?
The IUPAC name of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol (CID 167460883) is cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol.
What is the SMILES notation for cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol?
The canonical SMILES for cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol is COC(C)(C)O.O=C[C@@H]1CC[C@H](n2ccc3c(Cl)ncnc32)C1.
What is the InChIKey of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol?
The InChIKey is YWOYGOXMPDYVTP-RJUBDTSPSA-N. The full InChI is InChI=1S/C12H12ClN3O.C4H10O2/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17;1-4(2,5)6-3/h3-4,6-9H,1-2,5H2;5H,1-3H3/t8-,9+;/m1./s1.
What are the key properties of cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol?
cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol has a molecular weight of 339.82 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde;2-methoxypropan-2-ol is sourced from PubChem (CID 167460883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).