2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C17H23F2N7 — CID 171778591

IUPAC2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(CC4CC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C17H23F2N7/c1-20-16-13(18)7-21-17(24-16)23-12-6-22-26(9-12)15-4-5-25(10-14(15)19)8-11-2-3-11/h6-7,9,11,14-15H,2-5,8,10H2,1H3,(H2,20,21,23,24)/t14-,15-/m1/s1
InChIKeyHUSDRVKWPNVFNC-HUUCEWRRSA-N
MW363.42 g/mol
LogP2.59
Rot. Bonds6

About 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 171778591) has the molecular formula C17H23F2N7 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID171778591
Molecular FormulaC17H23F2N7
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn([C@@H]3CCN(CC4CC4)C[C@H]3F)c2)ncc1F
InChIInChI=1S/C17H23F2N7/c1-20-16-13(18)7-21-17(24-16)23-12-6-22-26(9-12)15-4-5-25(10-14(15)19)8-11-2-3-11/h6-7,9,11,14-15H,2-5,8,10H2,1H3,(H2,20,21,23,24)/t14-,15-/m1/s1
InChIKeyHUSDRVKWPNVFNC-HUUCEWRRSA-N
XLogP2.59
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 171778591) is 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CNc1nc(Nc2cnn([C@@H]3CCN(CC4CC4)C[C@H]3F)c2)ncc1F.
What is the InChIKey of 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is HUSDRVKWPNVFNC-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H23F2N7/c1-20-16-13(18)7-21-17(24-16)23-12-6-22-26(9-12)15-4-5-25(10-14(15)19)8-11-2-3-11/h6-7,9,11,14-15H,2-5,8,10H2,1H3,(H2,20,21,23,24)/t14-,15-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 363.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3R,4R)-1-(cyclopropylmethyl)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 171778591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).