N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide

C22H28N6O3 — CID 52912143

IUPACN-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1-n1cccn1
InChIInChI=1S/C22H28N6O3/c29-20(26-18-14-6-13-7-15(18)10-22(30,8-13)9-14)17-11-23-21(25-16-2-5-31-12-16)27-19(17)28-4-1-3-24-28/h1,3-4,11,13-16,18,30H,2,5-10,12H2,(H,26,29)(H,23,25,27)/t13?,14?,15?,16-,18?,22?/m1/s1
InChIKeySFVBKRZXJYHTPW-JQJHIEJASA-N
MW424.51 g/mol
LogP1.53
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide

N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide (PubChem CID 52912143) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide
PubChem CID52912143
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1-n1cccn1
InChIInChI=1S/C22H28N6O3/c29-20(26-18-14-6-13-7-15(18)10-22(30,8-13)9-14)17-11-23-21(25-16-2-5-31-12-16)27-19(17)28-4-1-3-24-28/h1,3-4,11,13-16,18,30H,2,5-10,12H2,(H,26,29)(H,23,25,27)/t13?,14?,15?,16-,18?,22?/m1/s1
InChIKeySFVBKRZXJYHTPW-JQJHIEJASA-N
XLogP1.53
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide (CID 52912143) is N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1-n1cccn1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide?
The InChIKey is SFVBKRZXJYHTPW-JQJHIEJASA-N. The full InChI is InChI=1S/C22H28N6O3/c29-20(26-18-14-6-13-7-15(18)10-22(30,8-13)9-14)17-11-23-21(25-16-2-5-31-12-16)27-19(17)28-4-1-3-24-28/h1,3-4,11,13-16,18,30H,2,5-10,12H2,(H,26,29)(H,23,25,27)/t13?,14?,15?,16-,18?,22?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide?
N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[[(3R)-oxolan-3-yl]amino]-4-pyrazol-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 52912143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).