N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide

C16H21N7O2 — CID 95764071

IUPACN-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCCNc1cc(N2CCC[C@@H]2CO)ncn1)c1cnccn1
InChIInChI=1S/C16H21N7O2/c24-10-12-2-1-7-23(12)15-8-14(21-11-22-15)19-5-6-20-16(25)13-9-17-3-4-18-13/h3-4,8-9,11-12,24H,1-2,5-7,10H2,(H,20,25)(H,19,21,22)/t12-/m1/s1
InChIKeyBQRKFGAWLJAKFE-GFCCVEGCSA-N
MW343.39 g/mol
LogP0.07
Rot. Bonds7

About N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide

N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide (PubChem CID 95764071) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide
PubChem CID95764071
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC NameN-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide
SMILESO=C(NCCNc1cc(N2CCC[C@@H]2CO)ncn1)c1cnccn1
InChIInChI=1S/C16H21N7O2/c24-10-12-2-1-7-23(12)15-8-14(21-11-22-15)19-5-6-20-16(25)13-9-17-3-4-18-13/h3-4,8-9,11-12,24H,1-2,5-7,10H2,(H,20,25)(H,19,21,22)/t12-/m1/s1
InChIKeyBQRKFGAWLJAKFE-GFCCVEGCSA-N
XLogP0.07
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]benzamide
CID 86934503
2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]acetic acid
CID 122047255
[1-[6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133297555
3-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 133301171
[1-[6-[2-(2,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299034
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[(2R)-1-[6-[2-(4-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763864
[(2R)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763918
[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763919
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
[(2S)-1-[6-[(2-methoxy-4-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763890
[(2R)-1-[6-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 100624919

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide (CID 95764071) is N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide is O=C(NCCNc1cc(N2CCC[C@@H]2CO)ncn1)c1cnccn1.
What is the InChIKey of N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide?
The InChIKey is BQRKFGAWLJAKFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N7O2/c24-10-12-2-1-7-23(12)15-8-14(21-11-22-15)19-5-6-20-16(25)13-9-17-3-4-18-13/h3-4,8-9,11-12,24H,1-2,5-7,10H2,(H,20,25)(H,19,21,22)/t12-/m1/s1.
What are the key properties of N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide?
N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 95764071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).