N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H27N7O — CID 168933743

IUPACN-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1cc(CNc2ncnc3[nH]cc(C4CCOCC4)c23)nc(N2C[C@@H]3C[C@H]2CN3)c1
InChIInChI=1S/C22H27N7O/c1-2-15(28-19(3-1)29-12-16-8-17(29)10-23-16)9-24-21-20-18(14-4-6-30-7-5-14)11-25-22(20)27-13-26-21/h1-3,11,13-14,16-17,23H,4-10,12H2,(H2,24,25,26,27)/t16-,17-/m0/s1
InChIKeyBBQFSKQDVHTKJU-IRXDYDNUSA-N
MW405.51 g/mol
LogP2.41
Rot. Bonds5

About N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 168933743) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID168933743
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1cc(CNc2ncnc3[nH]cc(C4CCOCC4)c23)nc(N2C[C@@H]3C[C@H]2CN3)c1
InChIInChI=1S/C22H27N7O/c1-2-15(28-19(3-1)29-12-16-8-17(29)10-23-16)9-24-21-20-18(14-4-6-30-7-5-14)11-25-22(20)27-13-26-21/h1-3,11,13-14,16-17,23H,4-10,12H2,(H2,24,25,26,27)/t16-,17-/m0/s1
InChIKeyBBQFSKQDVHTKJU-IRXDYDNUSA-N
XLogP2.41
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 168933743) is N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is c1cc(CNc2ncnc3[nH]cc(C4CCOCC4)c23)nc(N2C[C@@H]3C[C@H]2CN3)c1.
What is the InChIKey of N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BBQFSKQDVHTKJU-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27N7O/c1-2-15(28-19(3-1)29-12-16-8-17(29)10-23-16)9-24-21-20-18(14-4-6-30-7-5-14)11-25-22(20)27-13-26-21/h1-3,11,13-14,16-17,23H,4-10,12H2,(H2,24,25,26,27)/t16-,17-/m0/s1.
What are the key properties of N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 405.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 168933743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).