(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol

C23H30ClN5O2 — CID 163961069

IUPAC(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
SMILESCOc1c(C(C)n2cc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN([C@H](C)CO)C1
InChIInChI=1S/C23H30ClN5O2/c1-12-7-29(23-19(12)22(25)26-11-27-23)15(4)17-6-18(24)14(3)20(21(17)31-5)16-8-28(9-16)13(2)10-30/h6-7,11,13,15-16,30H,8-10H2,1-5H3,(H2,25,26,27)/t13-,15?/m1/s1
InChIKeySHMSMOPHKYFLER-AFYYWNPRSA-N
MW443.98 g/mol
LogP3.68
Rot. Bonds6

About (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol

(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol (PubChem CID 163961069) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
PubChem CID163961069
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
SMILESCOc1c(C(C)n2cc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN([C@H](C)CO)C1
InChIInChI=1S/C23H30ClN5O2/c1-12-7-29(23-19(12)22(25)26-11-27-23)15(4)17-6-18(24)14(3)20(21(17)31-5)16-8-28(9-16)13(2)10-30/h6-7,11,13,15-16,30H,8-10H2,1-5H3,(H2,25,26,27)/t13-,15?/m1/s1
InChIKeySHMSMOPHKYFLER-AFYYWNPRSA-N
XLogP3.68
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol?
The IUPAC name of (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol (CID 163961069) is (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol is COc1c(C(C)n2cc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN([C@H](C)CO)C1.
What is the InChIKey of (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol?
The InChIKey is SHMSMOPHKYFLER-AFYYWNPRSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-12-7-29(23-19(12)22(25)26-11-27-23)15(4)17-6-18(24)14(3)20(21(17)31-5)16-8-28(9-16)13(2)10-30/h6-7,11,13,15-16,30H,8-10H2,1-5H3,(H2,25,26,27)/t13-,15?/m1/s1.
What are the key properties of (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol?
(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol has a molecular weight of 443.98 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol is sourced from PubChem (CID 163961069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).