N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine

C21H22N8O — CID 44538633

IUPACN-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine
SMILESc1cc(CNc2ncc(Cc3c[nH]c4ncncc34)cn2)nc(N2CCOCC2)c1
InChIInChI=1S/C21H22N8O/c1-2-17(28-19(3-1)29-4-6-30-7-5-29)12-26-21-24-9-15(10-25-21)8-16-11-23-20-18(16)13-22-14-27-20/h1-3,9-11,13-14H,4-8,12H2,(H,22,23,27)(H,24,25,26)
InChIKeyBKLXHSVZMDWIRQ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.18
Rot. Bonds6

About N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine

N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine (PubChem CID 44538633) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine
PubChem CID44538633
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine
SMILESc1cc(CNc2ncc(Cc3c[nH]c4ncncc34)cn2)nc(N2CCOCC2)c1
InChIInChI=1S/C21H22N8O/c1-2-17(28-19(3-1)29-4-6-30-7-5-29)12-26-21-24-9-15(10-25-21)8-16-11-23-20-18(16)13-22-14-27-20/h1-3,9-11,13-14H,4-8,12H2,(H,22,23,27)(H,24,25,26)
InChIKeyBKLXHSVZMDWIRQ-UHFFFAOYSA-N
XLogP2.18
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine?
The IUPAC name of N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine (CID 44538633) is N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine is c1cc(CNc2ncc(Cc3c[nH]c4ncncc34)cn2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine?
The InChIKey is BKLXHSVZMDWIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-2-17(28-19(3-1)29-4-6-30-7-5-29)12-26-21-24-9-15(10-25-21)8-16-11-23-20-18(16)13-22-14-27-20/h1-3,9-11,13-14H,4-8,12H2,(H,22,23,27)(H,24,25,26).
What are the key properties of N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine?
N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine has a molecular weight of 402.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-morpholin-4-yl-2-pyridinyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 44538633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).