N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C19H21N9O3 — CID 58548208

IUPACN-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc([C@H]3CCOC3)cnc2Nc2cncnc2)cnn1C
InChIInChI=1S/C19H21N9O3/c1-20-19(30)16-14(8-24-28(16)2)27-18(29)15-17(25-12-5-21-10-22-6-12)23-7-13(26-15)11-3-4-31-9-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,30)(H,23,25)(H,27,29)/t11-/m0/s1
InChIKeyRSBKLGMFVRXKKC-NSHDSACASA-N
MW423.44 g/mol
LogP0.86
Rot. Bonds6

About N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548208) has the molecular formula C19H21N9O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548208
Molecular FormulaC19H21N9O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC NameN-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc([C@H]3CCOC3)cnc2Nc2cncnc2)cnn1C
InChIInChI=1S/C19H21N9O3/c1-20-19(30)16-14(8-24-28(16)2)27-18(29)15-17(25-12-5-21-10-22-6-12)23-7-13(26-15)11-3-4-31-9-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,30)(H,23,25)(H,27,29)/t11-/m0/s1
InChIKeyRSBKLGMFVRXKKC-NSHDSACASA-N
XLogP0.86
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548208) is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc([C@H]3CCOC3)cnc2Nc2cncnc2)cnn1C.
What is the InChIKey of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is RSBKLGMFVRXKKC-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N9O3/c1-20-19(30)16-14(8-24-28(16)2)27-18(29)15-17(25-12-5-21-10-22-6-12)23-7-13(26-15)11-3-4-31-9-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,30)(H,23,25)(H,27,29)/t11-/m0/s1.
What are the key properties of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-[(3R)-oxolan-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).