N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H26FN7O3 — CID 137449161

IUPACN-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccnc2OC2CCC(O)CC2)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C22H26FN7O3/c1-24-19-10-18(29-20-14(11-26-30(19)20)21(32)28-17-9-15(17)23)27-16-3-2-8-25-22(16)33-13-6-4-12(31)5-7-13/h2-3,8,10-13,15,17,24,31H,4-7,9H2,1H3,(H,27,29)(H,28,32)/t12?,13?,15-,17+/m1/s1
InChIKeyREGIXJDNEXWDDH-SGALNCENSA-N
MW455.49 g/mol
LogP2.43
Rot. Bonds7

About N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449161) has the molecular formula C22H26FN7O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449161
Molecular FormulaC22H26FN7O3
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC NameN-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccnc2OC2CCC(O)CC2)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C22H26FN7O3/c1-24-19-10-18(29-20-14(11-26-30(19)20)21(32)28-17-9-15(17)23)27-16-3-2-8-25-22(16)33-13-6-4-12(31)5-7-13/h2-3,8,10-13,15,17,24,31H,4-7,9H2,1H3,(H,27,29)(H,28,32)/t12?,13?,15-,17+/m1/s1
InChIKeyREGIXJDNEXWDDH-SGALNCENSA-N
XLogP2.43
TPSA125.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449161) is N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccnc2OC2CCC(O)CC2)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is REGIXJDNEXWDDH-SGALNCENSA-N. The full InChI is InChI=1S/C22H26FN7O3/c1-24-19-10-18(29-20-14(11-26-30(19)20)21(32)28-17-9-15(17)23)27-16-3-2-8-25-22(16)33-13-6-4-12(31)5-7-13/h2-3,8,10-13,15,17,24,31H,4-7,9H2,1H3,(H,27,29)(H,28,32)/t12?,13?,15-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 455.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluorocyclopropyl]-5-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).