N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C25H34N6O5 — CID 121409014

IUPACN-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)N[C@@H](C)CO)nc(OC[C@H](C)OC)n4)CC3)c12
InChIInChI=1S/C25H34N6O5/c1-15(13-32)28-24(33)19-11-21(30-25(29-19)36-14-16(2)34-3)31-9-6-17(7-10-31)18-12-27-23-22(18)20(35-4)5-8-26-23/h5,8,11-12,15-17,32H,6-7,9-10,13-14H2,1-4H3,(H,26,27)(H,28,33)/t15-,16-/m0/s1
InChIKeyXRNMIFJWWXQMTP-HOTGVXAUSA-N
MW498.58 g/mol
LogP2.27
Rot. Bonds10

About N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409014) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409014
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)N[C@@H](C)CO)nc(OC[C@H](C)OC)n4)CC3)c12
InChIInChI=1S/C25H34N6O5/c1-15(13-32)28-24(33)19-11-21(30-25(29-19)36-14-16(2)34-3)31-9-6-17(7-10-31)18-12-27-23-22(18)20(35-4)5-8-26-23/h5,8,11-12,15-17,32H,6-7,9-10,13-14H2,1-4H3,(H,26,27)(H,28,33)/t15-,16-/m0/s1
InChIKeyXRNMIFJWWXQMTP-HOTGVXAUSA-N
XLogP2.27
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409014) is N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COc1ccnc2[nH]cc(C3CCN(c4cc(C(=O)N[C@@H](C)CO)nc(OC[C@H](C)OC)n4)CC3)c12.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is XRNMIFJWWXQMTP-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-15(13-32)28-24(33)19-11-21(30-25(29-19)36-14-16(2)34-3)31-9-6-17(7-10-31)18-12-27-23-22(18)20(35-4)5-8-26-23/h5,8,11-12,15-17,32H,6-7,9-10,13-14H2,1-4H3,(H,26,27)(H,28,33)/t15-,16-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-2-[(2S)-2-methoxypropoxy]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).