4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C25H32N6O2 — CID 146171816

IUPAC4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC[C@H](O)CCOc1nc(N)c2cc(C#N)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C25H32N6O2/c1-2-5-21(32)10-13-33-25-28-23(27)22-14-20(15-26)31(24(22)29-25)17-19-8-6-18(7-9-19)16-30-11-3-4-12-30/h6-9,14,21,32H,2-5,10-13,16-17H2,1H3,(H2,27,28,29)/t21-/m0/s1
InChIKeyQTBQUXIDSGHRLZ-NRFANRHFSA-N
MW448.57 g/mol
LogP3.46
Rot. Bonds10

About 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 146171816) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID146171816
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCC[C@H](O)CCOc1nc(N)c2cc(C#N)n(Cc3ccc(CN4CCCC4)cc3)c2n1
InChIInChI=1S/C25H32N6O2/c1-2-5-21(32)10-13-33-25-28-23(27)22-14-20(15-26)31(24(22)29-25)17-19-8-6-18(7-9-19)16-30-11-3-4-12-30/h6-9,14,21,32H,2-5,10-13,16-17H2,1H3,(H2,27,28,29)/t21-/m0/s1
InChIKeyQTBQUXIDSGHRLZ-NRFANRHFSA-N
XLogP3.46
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 146171816) is 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CCC[C@H](O)CCOc1nc(N)c2cc(C#N)n(Cc3ccc(CN4CCCC4)cc3)c2n1.
What is the InChIKey of 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is QTBQUXIDSGHRLZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-2-5-21(32)10-13-33-25-28-23(27)22-14-20(15-26)31(24(22)29-25)17-19-8-6-18(7-9-19)16-30-11-3-4-12-30/h6-9,14,21,32H,2-5,10-13,16-17H2,1H3,(H2,27,28,29)/t21-/m0/s1.
What are the key properties of 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 448.57 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3S)-3-hydroxyhexoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 146171816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).