N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine

C21H21N7 — CID 129395833

IUPACN-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine
SMILESc1cnc(Nc2cccc([C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)c2)nc1
InChIInChI=1S/C21H21N7/c1-4-15(12-17(6-1)27-21-23-8-3-9-24-21)16-5-2-11-28(13-16)20-18-7-10-22-19(18)25-14-26-20/h1,3-4,6-10,12,14,16H,2,5,11,13H2,(H,22,25,26)(H,23,24,27)/t16-/m1/s1
InChIKeyFEDAQOHZJMAOPD-MRXNPFEDSA-N
MW371.45 g/mol
LogP3.88
Rot. Bonds4

About N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine

N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine (PubChem CID 129395833) has the molecular formula C21H21N7 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine
PubChem CID129395833
Molecular FormulaC21H21N7
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC NameN-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine
SMILESc1cnc(Nc2cccc([C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)c2)nc1
InChIInChI=1S/C21H21N7/c1-4-15(12-17(6-1)27-21-23-8-3-9-24-21)16-5-2-11-28(13-16)20-18-7-10-22-19(18)25-14-26-20/h1,3-4,6-10,12,14,16H,2,5,11,13H2,(H,22,25,26)(H,23,24,27)/t16-/m1/s1
InChIKeyFEDAQOHZJMAOPD-MRXNPFEDSA-N
XLogP3.88
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine (CID 129395833) is N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine is c1cnc(Nc2cccc([C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)c2)nc1.
What is the InChIKey of N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine?
The InChIKey is FEDAQOHZJMAOPD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N7/c1-4-15(12-17(6-1)27-21-23-8-3-9-24-21)16-5-2-11-28(13-16)20-18-7-10-22-19(18)25-14-26-20/h1,3-4,6-10,12,14,16H,2,5,11,13H2,(H,22,25,26)(H,23,24,27)/t16-/m1/s1.
What are the key properties of N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine?
N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine has a molecular weight of 371.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 129395833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).